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Mn4NbSiH6

Alexandria ALEX

Alex-ID: agm007054887 · 空间群: P6/mmm (#191)

基础信息

化学式
Mn4NbSiH6
Alex-ID
agm007054887
元素数
4
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
104.68
ų
晶胞参数 a
4.6168
Å
晶胞参数 b
4.6168
Å
晶胞参数 c
5.6712
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn4NbSiH6
Mn
4.00 · 33.3%
Nb
1.00 · 8.3%
Si
1.00 · 8.3%
H
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.5262
eV/atom
形成能
0.2995
eV/atom
校正后总能量
-68.0158
eV
原始总能量
-68.0158
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.3910
总磁矩
8.0406
μB

其他信息

原型 ID

ABC4D6_5_spg191

分解产物

Mn4H3 SiH20 MnNbSi NbH2

计算时间

2024-01-28 04:58:10.585419

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007054887).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007054887
data_agm007054887
_cell_length_a     4.61676
_cell_length_b     4.61676
_cell_length_c     5.67121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.68428
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.66667 0.33333 0.19426 1.00000
  Mn2 Mn 0.33333 0.66667 0.19426 1.00000
  Mn3 Mn 0.33333 0.66667 0.80574 1.00000
  Mn4 Mn 0.66667 0.33333 0.80574 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.36967 1.00000
  H2 H 0.50000 0.50000 0.63033 1.00000
  H3 H 0.50000 0.00000 0.36967 1.00000
  H4 H 0.00000 0.50000 0.36967 1.00000
  H5 H 0.50000 0.00000 0.63033 1.00000
  H6 H 0.00000 0.50000 0.63033 1.00000
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